alchemical free energy perturbation

From: AMIT PALIWAL (paliwal_at_jhu.edu)
Date: Mon Jan 05 2004 - 00:37:05 CST

Hi,
I want to calculate the free energy change of growing a 3.0 ang. radius LJ particle in water. I tried dual-topolgy method outlined in tutorial on NAMD site but did not give expected free energy values. Is there any way to 'grow/shrink' rather than going from lambda=0 (nothing) to lambda =1 (full partcle)? Are they the same? I have also attached the config file, part of the fep file (system.fep). The system is a LJ particle with 1000 water molecules.
thanks,
Amit.
PS: CMT is the atom type of the LJ particle that I have defined.

 
 


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